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DySi3Ir2

Alexandria ALEX

Alex-ID: agm005872017 · 空间群: C2/m (#12)

基础信息

化学式
DySi3Ir2
Alex-ID
agm005872017
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
206.28
ų
晶胞参数 a
4.0716
Å
晶胞参数 b
7.5515
Å
晶胞参数 c
7.5237
Å
α 角
111.28
°
β 角
105.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
DySi3Ir2
Dy
2.00 · 16.7%
Si
6.00 · 50.0%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2006
eV/atom
形成能
-0.7420
eV/atom
校正后总能量
-86.0937
eV
原始总能量
-86.0937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0422
eV
费米能级态密度
5.4084
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_897_spg12

分解产物

Dy(SiIr)2 DySi7Ir3 Dy2Si5Ir3

计算时间

2023-08-24 23:23:22.588203

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005872017).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005872017
data_agm005872017
_cell_length_a     4.07161
_cell_length_b     7.55151
_cell_length_c     7.52375
_cell_angle_alpha  111.27500
_cell_angle_beta   105.69901
_cell_angle_gamma  90.00000
_cell_volume       206.27804
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.14666 0.09061 0.29332 1.00000
  Dy2 Dy 0.85334 0.90939 0.70668 1.00000
  Si1 Si 0.67117 0.43234 0.34235 1.00000
  Si2 Si 0.01380 0.34992 0.02759 1.00000
  Si3 Si 0.36411 0.23850 0.72821 1.00000
  Si4 Si 0.63589 0.76150 0.27179 1.00000
  Si5 Si 0.98620 0.65008 0.97241 1.00000
  Si6 Si 0.32883 0.56766 0.65765 1.00000
  Ir1 Ir 0.50925 0.17872 0.01850 1.00000
  Ir2 Ir 0.49075 0.82128 0.98150 1.00000
  Ir3 Ir 0.17619 0.63267 0.35239 1.00000
  Ir4 Ir 0.82381 0.36733 0.64761 1.00000
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